MMsINC Database Search


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MMsINC code: MMs03709001

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc2[nH]c[n+](c2cc1)C

InChI:

InChI=1/C16H14N2O2/c1-11-3-5-12(6-4-11)16(19)20-13-7-8-15-14(9-13)17-10-18(15)2/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2822 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -4.26218	SlogP: 2.87922	Reactive groups: 0

Topological Properties
Globularity: 0.0387318	Sterimol/B1: 3.15049	Sterimol/B2: 3.50545	Sterimol/B3: 3.69749
Sterimol/B4: 4.18048	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 518.691	Positive charged surface: 357.774	Negative charged surface: 160.918	Volume: 261.125
Hydrophobic surface: 391.908	Hydrophilic surface: 126.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.